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J. Schnack

Publications and source records attributed to J. Schnack.

At least 73 records · Page 4Linked to original sources

Numerically exact and approximate determination of energy eigenvalues for antiferromagnetic molecules using irreducible tensor operators and general point-group symmetries

Numerical exact diagonalization is the ultimate method of choice in order to discuss static, dynamic, and thermodynamic properties of quantum systems. In this article we consider Heisenberg spin-systems and extend the range of applicability of the exact diagonalization method by showing how the irreducible tensor operator technique can be combined with an unrestricted use of general point-group symmetries. We also present ideas how to use spin-rotational and point-group symmetries in order to obtain approximate spectra.

cond-mat.str-el↗

Frustration effects in antiferromagnetic molecules: the cuboctahedron

Frustration of magnetic systems which is caused by competing interactions is the driving force of several unusual phenomena such as plateaus and jumps of the magnetization curve as well as of unusual energy spectra with for instance many singlet levels below the first triplet state. The antiferromagnetic cuboctahedron can serve as a paradigmatic example of certain frustrated antiferromagnets. In addition it has the advantage that its complete energy spectrum can be obtained up to individual spin quantum numbers of s=3/2 (16,777,216 states).

cond-mat.str-el↗

Van Der Waals Revisited

The van-der-Waals version of the second virial coefficient is not far from being exact if the model parameters are appropriately chosen. It is shown how the van-der-Waals resemblance originates from the interplay of thermal averaging and superposition of scattering phase shift contributions. The derivation of the two parameters from the quantum virial coefficient reveals a fermion-boson symmetry in non-ideal quantum gases. Numerical details are worked out for the Helium quantum gases.

cond-mat.stat-mech↗

Optimized perturbation theory for molecular antiferromagnets

The energy spectra of mesoscopic, i.e. few-body quantum systems are of great interest in several areas of physics such as nuclear physics, cluster physics or magnetism. One way to obtain an approximate spectrum is to diagonalize with reduced but carefully chosen basis sets. In this Letter we propose for the case of mesoscopic antiferromagnets to use the eigenstates of the rotational band Hamiltonian for this purpose. These states are not only well adapted, they can also be easily constructed.

cond-mat.str-el↗

Optimized implementation of the Lanczos method for magnetic systems

Numerically exact investigations of interacting spin systems provide a major tool for an understanding of their magnetic properties. For medium size systems the approximate Lanczos diagonalization is the most common method. In this article we suggest two improvements: efficient basis coding in subspaces and simple restructuring for openMP parallelization.

cond-mat.str-el↗

Enhanced magnetocaloric effect in frustrated magnetic molecules with icosahedral symmetry

We investigate the magnetocaloric properties of certain antiferromagnetic spin systems that have already been or very likely can be synthesized as magnetic molecules. It turns out that the special geometric frustration which is present in antiferromagnets that consist of corner-sharing triangles leads to an enhanced magnetocaloric effect with high cooling rates in the vicinity of the saturation field. These findings are compared with the behavior of a simple unfrustrated spin ring as well as with the properties of the icosahedron. To our surprise, also for the icosahedron large cooling rates can be achieved but due to a different kind of geometric frustration.

cond-mat.str-el↗

Sampling the two-dimensional density of states g(E,M) of a giant magnetic molecule using the Wang-Landau method

The Wang-Landau method is used to study the magnetic properties of the giant paramagnetic molecule Mo_72Fe_30 in which 30 Fe3+ ions are coupled via antiferromagnetic exchange. The two-dimensional density of states g(E,M) in energy and magnetization space is calculated using a self-adaptive version of the Wang-Landau method. From g(E,M) the magnetization and magnetic susceptibility can be calculated for any temperature and external field.

cond-mat.stat-mech↗

Exact eigenstates of highly frustrated spin lattices probed in high fields

Strongly frustrated antiferromagnets such as the magnetic molecule {Mo72Fe30}, the kagome, or the pyrochlore lattice exhibit a variety of fascinating properties like low-lying singlets, magnetization plateaus as well as magnetization jumps. During recent years exact many-body eigenstates could be constructed for several of these spin systems. These states become ground states in high magnetic fields, and they also lead to exotic behavior. A key concept to an understanding of these properties is provided by independent localized magnons. The energy eigenvalue of these n-magnon states scales linearly with the number n of independent magnons and thus with the total magnetic quantum number M=Ns-n. In an applied field this results in a giant magnetization jump which constitutes a new macroscopic quantum effect. It will be demonstrated that this behavior is accompanied by a massive degeneracy, an extensive (T=0)-entropy, and thus a large magnetocaloric effect at the saturation field. The connection to flat band ferromagnetism will be outlined.

cond-mat.str-el↗

Revisiting and modeling the magnetism of hole-doped CuO_2 spin chains in Sr{14-x}Ca_xCu_{24}O_{41}

Magnetization measurements of Sr{14-x}Ca_xCu_{24}O_{41} with 0 <= x <=12 in magnetic fields up to 16 T show that the low-temperature magnetic response of the CuO_2 spin chains changes strongly upon Ca doping. For x=0 quantum statistical simulations yield that the temperature and field dependence of the magnetization can be well described by an effective Heisenberg model in which the ground state configuration is composed of spin dimers, trimers, and monomers. For x>0 a constant contribution to the low-temperature magnetic susceptibility is observed which cannot be explained in terms of simple chain models. Alternative scenarios are outlined.

cond-mat.str-el↗

Solitary waves on finite-size antiferromagnetic quantum Heisenberg spin rings

Motivated by the successful synthesis of several molecular quantum spin rings we are investigating whether such systems can host magnetic solitary waves. The small size of these spin systems forbids the application of a classical or continuum limit. We therefore investigate whether the time-dependent Schroedinger equation itself permits solitary waves. Example solutions are obtained via complete diagonalization of the underlying Heisenberg Hamiltonian.

cond-mat.mtrl-sci↗

Revisiting the chain magnetism in Sr14Cu24O41: Experimental and numerical results

We study the magnetism of the hole doped CuO2 spin chains in Sr14Cu24O41 by measuring the Electron Spin Resonance (ESR) and the static magnetization M in applied magnetic fields up to 14 T. In this compound, the dimerized ground state and the charge order in the chains are well established. Our experimental data suggest that at low temperatures the Curie-like increase of M as well as the occurrence of the related ESR signal are due to a small amount of paramagnetic centers which are not extrinsic defects but rather unpaired Cu spins in the chain. These observations qualitatively confirm recent ab initio calculations of the ground state properties of the CuO2 chains in Sr14Cu24O41. Our complementary quantum statistical simulations yield that the temperature and field dependence of the magnetization can be well described by an effective Heisenberg model in which the ground state configuration is composed of spin dimers, trimers, and monomers.

cond-mat.str-el↗

Observation of field-dependent magnetic parameters in the magnetic molecule {Ni4Mo12}

We investigate the bulk magnetic, electron paramagnetic resonance, and magneto-optical properties of {Ni4Mo12}, a magnetic molecule with antiferromagnetically coupled tetrahedral {Ni4Mo12} in a diamagnetic molybdenum matrix. The low-temperature magnetization exhibits steps at irregular field intervals, a result that cannot be explained using a Heisenberg model even if it is augmented by magnetic anisotropy and biquadratic terms. Allowing the exchange and anisotropy parameters to depend on the magnetic field provides the best fit to our data, suggesting that the molecular structure (and thus the interactions between spins) may be changing with applied magnetic field.

cond-mat.mtrl-sci↗

Frustration-induced exotic properties of magnetic molecules

Geometric frustration of interacting spin systems is the driving force of a variety of fascinating phenomena in low-dimensional magnetism. In this contribution I will review recent results on frustration-induced effects in magnetic molecules, i.e. zero-dimensional magnetic systems, as well as in a recently synthesized frustrated molecule-based spin tube, i.e. a one-dimensional spin system.

cond-mat.mtrl-sci↗

Frustration effects in magnetic molecules

Besides being a fascinating class of new materials, magnetic molecules provide the opportunity to study concepts of condensed matter physics in zero dimensions. This contribution will exemplify the impact of molecular magnetism on concepts of frustrated spin systems. We will discuss spin rings and the unexpected rules that govern their low-energy behavior. Rotational bands, which are experimentally observed in various molecular magnets, provide a useful, simplified framework for characterizing the energy spectrum, but there are also deviations thereof with far-reaching consequences. It will be shown that localized independent magnons on certain frustrated spin systems lead to giant magnetization jumps, a new macroscopic quantum effect. In addition a frustration-induced metamagnetic phase transitions will be discussed, which demonstrates that hysteresis can exist without anisotropy. Finally, it is demonstrated that frustrated magnetic molecules could give rise to an enhanced magnetocaloric effect.

cond-mat.mtrl-sci↗

Theoretical estimates for proton-NMR spin-lattice relaxation rates of heterometallic spin rings

Heterometallic molecular chromium wheels are fascinating new magnetic materials. We reexamine the available experimental susceptibility data on MCr7 wheels in terms of a simple isotropic Heisenberg Hamiltonian for M=Fe, Ni, Cu, and Zn and find in that FeCr7 needs to be described with an iron-chromium exchange that is different from all other cases. In a second step we model the behavior of the proton spin lattice relaxation rate as a function of applied magnetic field for low temperatures as it is measured in Nuclear Magnetic Resonance (NMR) experiments. It appears that CuCr7 and NiCr7 show an unexpectedly reduced relaxation rate at certain level crossings.

cond-mat.mtrl-sci↗

Magnetic excitations in {Mo72Fe30}

We report cold-neutron inelastic neutron scattering measurements on deuterated samples of the giant polyoxomolybdate magnetic molecule {Mo72Fe30}. The 30 s = 5/2 Fe+3 ions occupy the vertices of an icosidodecahedron, and interact via antiferromagnetic nearest neighbor coupling. The measurements reveal a band of magnetic excitations near E ~ 0.6 meV. The spectrum broadens and shifts to lower energy as the temperature is increased, and also is strongly affected by magnetic fields. The results can be interpreted within the context of an effective three-sublattice spin Hamiltonian.

cond-mat.other↗

Strong Coulomb effects in hole-doped Heisenberg chains

Substances such as the ``telephone number compound'' Sr14Cu24O41 are intrinsically hole-doped. The involved interplay of spin and charge dynamics is a challenge for theory. In this article we propose to describe hole-doped Heisenberg spin rings by means of complete numerical diagonalization of a Heisenberg Hamiltonian that depends parametrically on hole positions and includes the screened Coulomb interaction among the holes. It is demonstrated that key observables like magnetic susceptibility, specific heat, and inelastic neutron scattering cross section depend sensitively on the dielectric constant of the screened Coulomb potential.

cond-mat.str-el↗

Quantum Theory of Molecular Magnetism

The synthesis of molecular magnets has undergone rapid progress in recent years. Each of the identical molecular units can contain as few as two and up to several dozens of paramagnetic ions (spins). Although these materials appear as macroscopic samples, i.e. crystals or powders, the intermolecular magnetic interactions are utterly negligible as compared to the intramolecular interactions. Therefore, measurements of their magnetic properties reflect mainly ensemble properties of single molecules. Their magnetic features promise a variety of applications in physics, magneto-chemistry, biology, biomedicine and material sciences as well as in quantum computing. It appears that in the majority of these molecules the localized single-particle magnetic moments couple antiferromagnetically and the spectrum is rather well described by the Heisenberg model with isotropic nearest neighbor interaction sometimes augmented by anisotropy terms. Thus, the interest in the Heisenberg model, which is known already for a long time, but used mostly for infinite one-, two-, and three-dimensional systems, was renewed by the successful synthesis of magnetic molecules. Studying such spin arrays focuses on qualitatively new physics caused by the finite size of the system. Theoretical inorganic chemistry itself provides several methods to understand and describe molecular magnetism. In this contribution we would like to focus on those subjects which are of general interest in the context of quantum magnetism.

cond-mat.str-el↗